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The identification and use of such traits is known as metabolic fingerprinting. However, the samples often contain thousands of metabolites making the NMR spectra extremely complex and difficult to interpret.
Current methods for preprocessing 1H NMR metabolomics data (data reduction and shift correction) add intra-class variation and lead to a loss of interpretability. Popular methods for classification of metabolomics data include PCA-LDA and PLS-LDA, the results obtained, although providing good classification rate, are often difficult to interpret due to the inherent data transformation used...
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